oxan-4-yl 3-amino-2-chlorobenzoate

C12H14ClNO3 — CID 112580257

IUPACoxan-4-yl 3-amino-2-chlorobenzoate
SMILESNc1cccc(C(=O)OC2CCOCC2)c1Cl
InChIInChI=1S/C12H14ClNO3/c13-11-9(2-1-3-10(11)14)12(15)17-8-4-6-16-7-5-8/h1-3,8H,4-7,14H2
InChIKeyZMZCGTIVMPWJLT-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.26
Rot. Bonds2

About oxan-4-yl 3-amino-2-chlorobenzoate

oxan-4-yl 3-amino-2-chlorobenzoate (PubChem CID 112580257) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is oxan-4-yl 3-amino-2-chlorobenzoate.

Molecular Properties

Compound Nameoxan-4-yl 3-amino-2-chlorobenzoate
PubChem CID112580257
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Nameoxan-4-yl 3-amino-2-chlorobenzoate
SMILESNc1cccc(C(=O)OC2CCOCC2)c1Cl
InChIInChI=1S/C12H14ClNO3/c13-11-9(2-1-3-10(11)14)12(15)17-8-4-6-16-7-5-8/h1-3,8H,4-7,14H2
InChIKeyZMZCGTIVMPWJLT-UHFFFAOYSA-N
XLogP2.26
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 3-amino-2-chlorobenzoate?
The IUPAC name of oxan-4-yl 3-amino-2-chlorobenzoate (CID 112580257) is oxan-4-yl 3-amino-2-chlorobenzoate.
What is the SMILES notation for oxan-4-yl 3-amino-2-chlorobenzoate?
The canonical SMILES for oxan-4-yl 3-amino-2-chlorobenzoate is Nc1cccc(C(=O)OC2CCOCC2)c1Cl.
What is the InChIKey of oxan-4-yl 3-amino-2-chlorobenzoate?
The InChIKey is ZMZCGTIVMPWJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c13-11-9(2-1-3-10(11)14)12(15)17-8-4-6-16-7-5-8/h1-3,8H,4-7,14H2.
What are the key properties of oxan-4-yl 3-amino-2-chlorobenzoate?
oxan-4-yl 3-amino-2-chlorobenzoate has a molecular weight of 255.70 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 3-amino-2-chlorobenzoate is sourced from PubChem (CID 112580257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).